Due to inherent structural complexity and heterogeneity of environmental nanoparticles, a great deal of  effort has been given to identify highly controllable model analogs for molecular level studies. Giant  aluminum polycations such as [Al_³⁰O_⁸(OH)_⁵⁶(H2O)_²⁴]¹⁸⁺ or “Al_³⁰” can be synthesized and characterized,  providing immense opportunity for complementary atomistic simulations. In the Mason Group we probe the  reactivity, bonding motifs, and possible geometries of Al_³⁰ using DFT based simulations and electronic  structure analysis.  In particular, we seek to understand how Al_³⁰ can be used to adsorb aqueous  contaminants in applications such as water remediation.  The potential impact of the work is to bridge the  gap between macroscopic reactivity and molecular-level understanding, which could drive the future of  rational design of aqueous nanoparticles for targeted reactivity.  Other projects dealing with the structure- property relationships of environmental nanoparticles are also available.